(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone

C13H12BrCl2N3O2 — CID 114671126

IUPAC(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H12BrCl2N3O2/c1-21-3-2-19-12(8(14)6-18-19)13(20)7-4-9(15)11(17)10(16)5-7/h4-6H,2-3,17H2,1H3
InChIKeyFSMWJFBXUIEXCV-UHFFFAOYSA-N
MW393.07 g/mol
LogP3.41
Rot. Bonds5

About (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone

(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone (PubChem CID 114671126) has the molecular formula C13H12BrCl2N3O2 and a molecular weight of 393.07 g/mol. Its IUPAC name is (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
PubChem CID114671126
Molecular FormulaC13H12BrCl2N3O2
Molecular Weight393.07 g/mol
Exact Mass390.95
IUPAC Name(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Br)c1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H12BrCl2N3O2/c1-21-3-2-19-12(8(14)6-18-19)13(20)7-4-9(15)11(17)10(16)5-7/h4-6H,2-3,17H2,1H3
InChIKeyFSMWJFBXUIEXCV-UHFFFAOYSA-N
XLogP3.41
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.07
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114671119
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 115805956
(3-bromo-5-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107944833
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methoxyphenyl)methanone
CID 115806182
(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669775
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 115806108
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethoxyphenyl)methanone
CID 114638798
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115806088
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylpyrazol-3-yl)methanone
CID 105131081
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone (CID 114671126) is (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone is COCCn1ncc(Br)c1C(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The InChIKey is FSMWJFBXUIEXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2N3O2/c1-21-3-2-19-12(8(14)6-18-19)13(20)7-4-9(15)11(17)10(16)5-7/h4-6H,2-3,17H2,1H3.
What are the key properties of (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
(4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone has a molecular weight of 393.07 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 114671126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).